6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C51H98N8O4 — CID 19090229

IUPAC6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCCCCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C51H98N8O4/c1-13-17-19-21-23-28-34-62-58-48(5,6)36-40(37-49(58,7)8)42(30-15-3)53-46-55-45(52-33-27-25-26-32-44(60)61)56-47(57-46)54-43(31-16-4)41-38-50(9,10)59(51(11,12)39-41)63-35-29-24-22-20-18-14-2/h40-43H,13-39H2,1-12H3,(H,60,61)(H3,52,53,54,55,56,57)
InChIKeyQVLBFMJNQQYKGS-UHFFFAOYSA-N
MW887.40 g/mol
LogP13.21
Rot. Bonds33

About 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 19090229) has the molecular formula C51H98N8O4 and a molecular weight of 887.40 g/mol. Its IUPAC name is 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
PubChem CID19090229
Molecular FormulaC51H98N8O4
Molecular Weight887.40 g/mol
Exact Mass886.77
IUPAC Name6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCCCCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C51H98N8O4/c1-13-17-19-21-23-28-34-62-58-48(5,6)36-40(37-49(58,7)8)42(30-15-3)53-46-55-45(52-33-27-25-26-32-44(60)61)56-47(57-46)54-43(31-16-4)41-38-50(9,10)59(51(11,12)39-41)63-35-29-24-22-20-18-14-2/h40-43H,13-39H2,1-12H3,(H,60,61)(H3,52,53,54,55,56,57)
InChIKeyQVLBFMJNQQYKGS-UHFFFAOYSA-N
XLogP13.21
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.40
LogP ≤ 513.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
CID 54369292
4-oxo-4-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)oxybutanoic acid
CID 155213134
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
4-hydroxy-N-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butanamide
CID 139642514
2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)decanoic acid
CID 157140421
6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19427575
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
2,2-bis(2,2,6,6-tetramethyl-1-nonoxypiperidin-4-yl)decanedioate
CID 18533682
6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 67705069
2-(2,2,3,3-tetramethyl-1-octoxypiperidin-4-yl)decanedioic acid
CID 174622052
2-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)phenol
CID 175160765

Frequently Asked Questions

What is the IUPAC name of 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 19090229) is 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCCCCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C.
What is the InChIKey of 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The InChIKey is QVLBFMJNQQYKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98N8O4/c1-13-17-19-21-23-28-34-62-58-48(5,6)36-40(37-49(58,7)8)42(30-15-3)53-46-55-45(52-33-27-25-26-32-44(60)61)56-47(57-46)54-43(31-16-4)41-38-50(9,10)59(51(11,12)39-41)63-35-29-24-22-20-18-14-2/h40-43H,13-39H2,1-12H3,(H,60,61)(H3,52,53,54,55,56,57).
What are the key properties of 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 887.40 g/mol, XLogP of 13.21, 33 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 19090229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).